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2018-07-11	Mark Abraham	Split TopologyInformation into its own header	commit \| commitdiff \| tree
2018-07-10	Mark Abraham	Add infrastructure for tools cleanup	commit \| commitdiff \| tree
2018-07-08	Mark Abraham	Clarify the implementation of selection -ofpdb output	commit \| commitdiff \| tree
2018-07-06	Mark Abraham	Use fewer gcc-4.8 configurations	commit \| commitdiff \| tree
2018-07-06	Mark Abraham	Fix warnings in internal xdr code	commit \| commitdiff \| tree
2018-07-06	Mark Abraham	Merge "Merge release-2018 into master"	commit \| commitdiff \| tree
2018-07-03	Mark Abraham	Fix clang CUDA build	commit \| commitdiff \| tree
2018-07-02	Mark Abraham	Remove some pieces from forcerec.h	commit \| commitdiff \| tree
2018-06-29	Mark Abraham	New quote from ISC2018	commit \| commitdiff \| tree
2018-06-25	Mark Abraham	Test both internal and external clFFT build in Jenkins	commit \| commitdiff \| tree
2018-06-25	Mark Abraham	Fix unused variable warnings	commit \| commitdiff \| tree
2018-06-22	Mark Abraham	Update energy and trajectory frame types	commit \| commitdiff \| tree
2018-06-14	Mark Abraham	Updated to prepare for 2018.3 release	commit \| commitdiff \| tree
2018-06-14	Mark Abraham	Version 2018.2	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Call Constraints::setConstraints with other setup code	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Fix premature reporting of action when GPUs are not...	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Use initializer lists for Lincs and Task	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Use more containers and views for constraints code	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Update top-level README	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Fixed documentation typo	commit \| commitdiff \| tree
2018-06-13	Mark Abraham	Bump lmfit support to version 7	commit \| commitdiff \| tree
2018-06-12	Mark Abraham	More fixes to suit gcc 8 for double build	commit \| commitdiff \| tree
2018-06-12	Mark Abraham	Prepare for GROMACS 2019 release notes	commit \| commitdiff \| tree
2018-06-06	Mark Abraham	Move IMD initialization and fuse DD setup	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Fixed enemat when .edr had no matching energy groups	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Improved docs for gmx mindist -pi	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Make proper BoxDeformation class	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Separate flexible constraint counting	commit \| commitdiff \| tree
2018-06-05	Mark Abraham	Make Constraints a proper class	commit \| commitdiff \| tree
2018-06-04	Mark Abraham	Update Awh initialization and lifetime management	commit \| commitdiff \| tree
2018-06-04	Mark Abraham	Remove redundant shell-code fatal errors	commit \| commitdiff \| tree
2018-05-25	Mark Abraham	Clean up force.h and its use	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Remove bDomDec from t_forcerec	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Move responsibility for bonded threading decomposition	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Relocate GPU initialization for PME	commit \| commitdiff \| tree
2018-05-24	Mark Abraham	Reform Ewald-module cmake handling	commit \| commitdiff \| tree
2018-05-23	Mark Abraham	Clean up PME testing	commit \| commitdiff \| tree
2018-05-04	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-05-04	Mark Abraham	More const correctness	commit \| commitdiff \| tree
2018-05-03	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-04-26	Mark Abraham	Revert "Tweak PME run mode checks"	commit \| commitdiff \| tree
2018-04-25	Mark Abraham	Refactor SD update	commit \| commitdiff \| tree
2018-04-18	Mark Abraham	Introduce gmx_used_in_debug	commit \| commitdiff \| tree
2018-04-17	Mark Abraham	Shift per-step control logic to do_md	commit \| commitdiff \| tree
2018-04-17	Mark Abraham	Break apart update_constraints	commit \| commitdiff \| tree
2018-04-16	Mark Abraham	Updated mdrun comparison infrastructure	commit \| commitdiff \| tree
2018-04-13	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-04-13	Mark Abraham	Clean up constraints code	commit \| commitdiff \| tree
2018-04-12	Mark Abraham	Remove use of where(), if DEBUG etc.	commit \| commitdiff \| tree
2018-04-12	Mark Abraham	Reorganize energy evaluation for EM	commit \| commitdiff \| tree
2018-04-05	Mark Abraham	Simplified handling of simulation runners	commit \| commitdiff \| tree
2018-04-05	Mark Abraham	Create gromacs/mdrun module and move code there	commit \| commitdiff \| tree
2018-04-04	Mark Abraham	Quiet checkpoint reading	commit \| commitdiff \| tree
2018-04-03	Mark Abraham	Remove leftover mention of twin-range scheme	commit \| commitdiff \| tree
2018-04-03	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-03-28	Mark Abraham	Free more memory in grompp and mdrun	commit \| commitdiff \| tree
2018-03-28	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-03-27	Mark Abraham	Clarified mdp options relating to bonds	commit \| commitdiff \| tree
2018-03-27	Mark Abraham	More gcc-8 fixes for POWER	commit \| commitdiff \| tree
2018-03-22	Mark Abraham	Updated to prepare for 2018.2 release	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Version 2018.1	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Merge "Merge branch release-2016 into release-2018...	commit \| commitdiff \| tree
2018-03-21	Mark Abraham	Update release notes for 2018.1	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Update use of gpu_id in Jenkins	commit \| commitdiff \| tree
2018-03-20	Mark Abraham	Add helper function to make a vector from an ArrayRef	commit \| commitdiff \| tree
2018-03-19	Mark Abraham	Fix VSX SIMD with gcc 8	commit \| commitdiff \| tree
2018-03-14	Mark Abraham	Make a persistent physical node communicator	commit \| commitdiff \| tree
2018-03-13	Mark Abraham	Add more const to uses of t_commrec and t_inputrec	commit \| commitdiff \| tree
2018-03-13	Mark Abraham	Introduce constrain_shake	commit \| commitdiff \| tree
2018-03-13	Mark Abraham	Merge "Merge branch release-2018"	commit \| commitdiff \| tree
2018-03-12	Mark Abraham	Test gcc-6 and cuda-9.0	commit \| commitdiff \| tree
2018-03-06	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
2018-03-06	Mark Abraham	Fixed dvdlambda for SHAKE + FE	commit \| commitdiff \| tree
2018-02-28	Mark Abraham	Moved and removed constraint code	commit \| commitdiff \| tree
2018-02-28	Mark Abraham	Reorganized constraint code	commit \| commitdiff \| tree
2018-02-27	Mark Abraham	Fix GPU utils test	commit \| commitdiff \| tree
2018-02-26	Mark Abraham	Permit define .mdp field to assign values	commit \| commitdiff \| tree
2018-02-26	Mark Abraham	Organize for recording 2016-era release notes and add...	commit \| commitdiff \| tree
2018-02-21	Mark Abraham	Enhanced docs of pimpl pointer helper	commit \| commitdiff \| tree
2018-02-19	Mark Abraham	Remove cycle suppression	commit \| commitdiff \| tree
2018-02-19	Mark Abraham	Disallowed change of ensemble for checkpoint restart	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Bumped patch version for next release	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Merge branch release-2018 into master	commit \| commitdiff \| tree
2018-02-16	Mark Abraham	Version 2016.5	commit \| commitdiff \| tree
2018-02-15	Mark Abraham	Use struct for checkpoint header contents	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Remove read_checkpoint_state	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Use std::vector for checkpoint outputfiles	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Merge branch release-2016 into release-2018	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Fix bug in checkpoint error checking	commit \| commitdiff \| tree
2018-02-14	Mark Abraham	Prepare release notes for 2018.1	commit \| commitdiff \| tree
2018-02-13	Mark Abraham	Use death test only when supported	commit \| commitdiff \| tree
2018-02-13	Mark Abraham	Separate multisim from commrec	commit \| commitdiff \| tree
2018-02-12	Mark Abraham	Remove commrec from hardware detection	commit \| commitdiff \| tree
2018-02-12	Mark Abraham	Analyse threads on node before setting affinities	commit \| commitdiff \| tree
2018-02-12	Mark Abraham	Fix reading old force field files	commit \| commitdiff \| tree
2018-02-09	Mark Abraham	Merge branch release-2018	commit \| commitdiff \| tree
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